4-(2-methylphenoxy)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase编号: 753246
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: C1(C(=O)O)(Oc2c(C)cccc2)CCN(C(=O)CN2CCCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)(Oc1ccccc1C)C(=O)O)CN1CCCC1
• InChI: InChI=1S/C19H26N2O4/c1-15-6-2-3-7-16(15)25-19(18(23)24)8-12-21(13-9-19)17(22)14-20-10-4-5-11-20/h2-3,6-7H,4-5,8-14H2,1H3,(H,23,24)
• InChIKey: DKRZSNBERYGUTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methylphenoxy)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC传统名: 4-(2-methylphenoxy)-1-[2-(pyrrolidin-1-yl)acetyl]piperidine-4-carboxylic acid
• 别名: 4-(2-methylphenoxy)-1-(pyrrolidin-1-ylacetyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4797852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1431874
• LogD (pH = 7.4): -1.208701
• Log P: -1.1429638
• 摩尔折射率: 94.3791 cm^3
• 极化性: 36.676327 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 5